#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/12/9011266.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9011266
loop_
_publ_author_name
'van Koningsveld, H.'
_publ_section_title
;
 High-temperature (350 K) orthorhombic framework structure of zeolite H-ZSM-5
 Note: anisotropic thermal parameters obtained from ICSD
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              731
_journal_page_last               735
_journal_paper_doi               10.1107/S0108768190007522
_journal_volume                  46
_journal_year                    1990
_chemical_compound_source        Synthetic
_chemical_formula_structural     Na3Ca4Si85Al11O192*60(H2O)
_chemical_formula_sum            'Ca4 H120 Na3 O252 Si85'
_chemical_name_mineral           Mutinaite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   20.078
_cell_length_b                   19.894
_cell_length_c                   13.372
_cell_formula_units_Z            1
_cell_volume                     5341.201
_database_code_amcsd             0009842
_exptl_crystal_density_diffrn    1.793
_cod_original_formula_sum        'Si O2'
_cod_database_code               9011266
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si1 0.42292 0.05678 0.66492
Si2 0.30840 0.02897 0.81293
Si3 0.27919 0.06191 0.03257
Si4 0.12228 0.06397 0.02834
Si5 0.07168 0.02825 0.81584
Si6 0.18703 0.05906 0.67398
Si7 0.42346 0.82787 0.67664
Si8 0.30861 0.87080 0.81794
Si9 0.27417 0.82731 0.03341
Si10 0.11963 0.82675 0.02992
Si11 0.07045 0.87019 0.81795
Si12 0.18803 0.82715 0.68326
O1 0.37250 0.05550 -0.24370
O2 0.30930 0.05940 -0.07760
O3 0.20070 0.05950 0.02840
O4 0.09530 0.06330 -0.08310
O5 0.11600 0.05410 -0.27470
O6 0.24330 0.05330 -0.24350
O7 0.37410 -0.15660 -0.23350
O8 0.30850 -0.15590 -0.06990
O9 0.19690 -0.15450 0.02710
O10 0.08870 -0.16290 -0.07810
O11 0.11760 -0.15760 -0.26720
O12 0.24480 -0.15560 -0.23880
O13 0.30870 -0.04990 -0.18220
O14 0.07860 -0.05100 -0.17280
O15 0.41750 0.12690 -0.39080
O16 0.40790 -0.00210 -0.41200
O17 0.40060 -0.13290 -0.42210
O18 0.19130 0.13020 -0.38010
O19 0.19440 0.00040 -0.40620
O20 0.19650 -0.12970 -0.41580
O21 -0.00350 0.04900 -0.20770
O22 -0.00450 -0.14900 -0.21040
O23 0.42270 -0.25000 -0.34910
O24 0.19240 -0.25000 -0.34800
O25 0.28410 -0.25000 0.05960
O26 0.11000 -0.25000 0.06200
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009842
